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MMsINC code: MMs02814227

Type: Neutral
Formula: C₂₀H₂₄O₇S

SMILES:

S(Oc1ccc(cc1)CCOc1ccc(cc1)CC(OCC)C(O)=O)(=O)(=O)C

InChI:

InChI=1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.577 kcal/mol

Physical Properties
Molecular Weight: 408.471 g/mol	logS: -4.03882	SlogP: 2.67864	Reactive groups: 0

Topological Properties
Globularity: 0.055551	Sterimol/B1: 2.23633	Sterimol/B2: 3.70867	Sterimol/B3: 4.78733
Sterimol/B4: 7.42684	Sterimol/L: 20.7886

Surface and Volume Properties
Accessible surface: 694.771	Positive charged surface: 407.792	Negative charged surface: 286.979	Volume: 372.125
Hydrophobic surface: 493.421	Hydrophilic surface: 201.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02814228
PUBCHEM-ZINC01550769